methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C26H27N3O3 — CID 166514397

About methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 166514397) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 166514397
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc(N)cc3)cc12
• InChI: InChI=1S/C26H27N3O3/c1-17(2)29-24-13-10-19(18-8-11-21(27)12-9-18)14-22(24)23(28-29)16-32-25-7-5-4-6-20(25)15-26(30)31-3/h4-14,17H,15-16,27H2,1-3H3
• InChIKey: PBNIDZNHVOCHOG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 166514397) is methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc(N)cc3)cc12.

What is the InChIKey of methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is PBNIDZNHVOCHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17(2)29-24-13-10-19(18-8-11-21(27)12-9-18)14-22(24)23(28-29)16-32-25-7-5-4-6-20(25)15-26(30)31-3/h4-14,17H,15-16,27H2,1-3H3.

What are the key properties of methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 429.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 166514397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).